4-[4-[[3-[4-[[8-cyclopentyl-6-(difluoromethyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperazin-1-yl]-5-fluoro-N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide

C44H52F3N9O6S — CID 164557380

About 4-[4-[[3-[4-[[8-cyclopentyl-6-(difluoromethyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperazin-1-yl]-5-fluoro-N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide

4-[4-[[3-[4-[[8-cyclopentyl-6-(difluoromethyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperazin-1-yl]-5-fluoro-N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide (PubChem CID 164557380) has the molecular formula C44H52F3N9O6S and a molecular weight of 892.02 g/mol. Its IUPAC name is 4-[4-[[3-[4-[[8-cyclopentyl-6-(difluoromethyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperazin-1-yl]-5-fluoro-N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[[3-[4-[[8-cyclopentyl-6-(difluoromethyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperazin-1-yl]-5-fluoro-N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
• PubChem CID: 164557380
• Molecular Formula: C44H52F3N9O6S
• Molecular Weight: 892.02 g/mol
• Exact Mass: 891.37
• IUPAC Name: 4-[4-[[3-[4-[[8-cyclopentyl-6-(difluoromethyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperazin-1-yl]-5-fluoro-N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
• SMILES: CNC(=O)C(CCC=O)N(C=O)C(=O)c1cc(F)c(N2CCN(Cc3cccc(S(=O)N4CCC(Nc5ncc6cc(C(F)F)c(=O)n(C7CCCC7)c6n5)CC4)c3)CC2)cc1C
• InChI: InChI=1S/C44H52F3N9O6S/c1-28-21-38(36(45)24-34(28)42(60)55(27-58)37(11-6-20-57)41(59)48-2)53-18-16-52(17-19-53)26-29-7-5-10-33(22-29)63(62)54-14-12-31(13-15-54)50-44-49-25-30-23-35(39(46)47)43(61)56(40(30)51-44)32-8-3-4-9-32/h5,7,10,20-25,27,31-32,37,39H,3-4,6,8-9,11-19,26H2,1-2H3,(H,48,59)(H,49,50,51)
• InChIKey: NHYZZWPNXDNXGY-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 170.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.02
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-[4-[[8-cyclopentyl-6-(difluoromethyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperazin-1-yl]-5-fluoro-N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide?

The IUPAC name of 4-[4-[[3-[4-[[8-cyclopentyl-6-(difluoromethyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperazin-1-yl]-5-fluoro-N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide (CID 164557380) is 4-[4-[[3-[4-[[8-cyclopentyl-6-(difluoromethyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperazin-1-yl]-5-fluoro-N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide.

What is the SMILES notation for 4-[4-[[3-[4-[[8-cyclopentyl-6-(difluoromethyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperazin-1-yl]-5-fluoro-N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide?

The canonical SMILES for 4-[4-[[3-[4-[[8-cyclopentyl-6-(difluoromethyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperazin-1-yl]-5-fluoro-N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide is CNC(=O)C(CCC=O)N(C=O)C(=O)c1cc(F)c(N2CCN(Cc3cccc(S(=O)N4CCC(Nc5ncc6cc(C(F)F)c(=O)n(C7CCCC7)c6n5)CC4)c3)CC2)cc1C.

What is the InChIKey of 4-[4-[[3-[4-[[8-cyclopentyl-6-(difluoromethyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperazin-1-yl]-5-fluoro-N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide?

The InChIKey is NHYZZWPNXDNXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52F3N9O6S/c1-28-21-38(36(45)24-34(28)42(60)55(27-58)37(11-6-20-57)41(59)48-2)53-18-16-52(17-19-53)26-29-7-5-10-33(22-29)63(62)54-14-12-31(13-15-54)50-44-49-25-30-23-35(39(46)47)43(61)56(40(30)51-44)32-8-3-4-9-32/h5,7,10,20-25,27,31-32,37,39H,3-4,6,8-9,11-19,26H2,1-2H3,(H,48,59)(H,49,50,51).

What are the key properties of 4-[4-[[3-[4-[[8-cyclopentyl-6-(difluoromethyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperazin-1-yl]-5-fluoro-N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide?

4-[4-[[3-[4-[[8-cyclopentyl-6-(difluoromethyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperazin-1-yl]-5-fluoro-N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide has a molecular weight of 892.02 g/mol, XLogP of 4.91, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[3-[4-[[8-cyclopentyl-6-(difluoromethyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperazin-1-yl]-5-fluoro-N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide is sourced from PubChem (CID 164557380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).